(4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazinane-4-carboxylic acid

C10H17NO4S — CID 91664287

IUPAC(4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazinane-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CSCC[C@H]1C(=O)O
InChIInChI=1S/C10H17NO4S/c1-10(2,3)15-9(14)11-6-16-5-4-7(11)8(12)13/h7H,4-6H2,1-3H3,(H,12,13)/t7-/m0/s1
InChIKeyBXVMDHQHMAEZRG-ZETCQYMHSA-N
MW247.32 g/mol
LogP1.77
Rot. Bonds1

About (4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazinane-4-carboxylic acid

(4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazinane-4-carboxylic acid (PubChem CID 91664287) has the molecular formula C10H17NO4S and a molecular weight of 247.32 g/mol. Its IUPAC name is (4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazinane-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazinane-4-carboxylic acid
PubChem CID91664287
Molecular FormulaC10H17NO4S
Molecular Weight247.32 g/mol
Exact Mass247.09
IUPAC Name(4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazinane-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CSCC[C@H]1C(=O)O
InChIInChI=1S/C10H17NO4S/c1-10(2,3)15-9(14)11-6-16-5-4-7(11)8(12)13/h7H,4-6H2,1-3H3,(H,12,13)/t7-/m0/s1
InChIKeyBXVMDHQHMAEZRG-ZETCQYMHSA-N
XLogP1.77
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 688405
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridine-2-carboxylic acid
CID 53482071
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 688617
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 10537428
1-[(2-methylpropan-2-yl)oxycarbonyl]azepane-2-carboxylic acid
CID 3292084
(2S,5S)-5-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 66776878
(2S)-1-tert-butoxycarbonylaziridine-2-carboxylic acid;lithium salt
CID 156758166
1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;propane
CID 144591642
(2S,5S)-5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 135393430
butane;ethane;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 145080394
(2S)-1-[(2R)-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 124604992
5-carbamoyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 165453989

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazinane-4-carboxylic acid?
The IUPAC name of (4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazinane-4-carboxylic acid (CID 91664287) is (4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazinane-4-carboxylic acid.
What is the SMILES notation for (4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazinane-4-carboxylic acid?
The canonical SMILES for (4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazinane-4-carboxylic acid is CC(C)(C)OC(=O)N1CSCC[C@H]1C(=O)O.
What is the InChIKey of (4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazinane-4-carboxylic acid?
The InChIKey is BXVMDHQHMAEZRG-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H17NO4S/c1-10(2,3)15-9(14)11-6-16-5-4-7(11)8(12)13/h7H,4-6H2,1-3H3,(H,12,13)/t7-/m0/s1.
What are the key properties of (4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazinane-4-carboxylic acid?
(4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazinane-4-carboxylic acid has a molecular weight of 247.32 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazinane-4-carboxylic acid is sourced from PubChem (CID 91664287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).